3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfopropylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonic acid

C47H49N9O20S8 — CID 165361464

About 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfopropylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonic acid

3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfopropylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonic acid (PubChem CID 165361464) has the molecular formula C47H49N9O20S8 and a molecular weight of 1316.49 g/mol. Its IUPAC name is 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfopropylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfopropylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonic acid
• PubChem CID: 165361464
• Molecular Formula: C47H49N9O20S8
• Molecular Weight: 1316.49 g/mol
• Exact Mass: 1315.09
• IUPAC Name: 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfopropylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonic acid
• SMILES: CC(O)CNS(=O)(=O)CCCS(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(S(=O)(=O)CCCS(=O)(=O)O)cc41)-c1ccc(S(=O)(=O)CCCS(=O)(=O)O)cc1-3)c1ccc(S(=O)(=O)CCCS(=O)(=O)O)cc21
• InChI: InChI=1S/C47H49N9O20S8/c1-27(57)26-48-81(66,67)18-2-14-77(58,59)28-6-10-32-36(22-28)44-49-40(32)51-45-38-24-30(79(62,63)16-4-20-83(71,72)73)8-12-34(38)42(53-45)55-47-39-25-31(80(64,65)17-5-21-84(74,75)76)9-13-35(39)43(56-47)54-46-37-23-29(7-11-33(37)41(50-44)52-46)78(60,61)15-3-19-82(68,69)70/h6-13,22-25,27,48,57H,2-5,14-21,26H2,1H3,(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,49,50,51,52,53,54,55,56)
• InChIKey: DTZIOKIYXMXKOB-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 474.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1316.49
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfopropylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonic acid?

The IUPAC name of 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfopropylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonic acid (CID 165361464) is 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfopropylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfopropylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonic acid?

The canonical SMILES for 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfopropylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonic acid is CC(O)CNS(=O)(=O)CCCS(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(S(=O)(=O)CCCS(=O)(=O)O)cc41)-c1ccc(S(=O)(=O)CCCS(=O)(=O)O)cc1-3)c1ccc(S(=O)(=O)CCCS(=O)(=O)O)cc21.

What is the InChIKey of 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfopropylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonic acid?

The InChIKey is DTZIOKIYXMXKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49N9O20S8/c1-27(57)26-48-81(66,67)18-2-14-77(58,59)28-6-10-32-36(22-28)44-49-40(32)51-45-38-24-30(79(62,63)16-4-20-83(71,72)73)8-12-34(38)42(53-45)55-47-39-25-31(80(64,65)17-5-21-84(74,75)76)9-13-35(39)43(56-47)54-46-37-23-29(7-11-33(37)41(50-44)52-46)78(60,61)15-3-19-82(68,69)70/h6-13,22-25,27,48,57H,2-5,14-21,26H2,1H3,(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,49,50,51,52,53,54,55,56).

What are the key properties of 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfopropylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonic acid?

3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfopropylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonic acid has a molecular weight of 1316.49 g/mol, XLogP of 2.49, 23 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfopropylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonic acid is sourced from PubChem (CID 165361464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).